WebMO Job Summary

379806: C9H16O4 ethyl levulinate acetal (H2O, 85 °C), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Temperature=358
Method B3LYP
Stoichiometry C9H16O4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -653.7136275 Hartree
ZPE 0.246706 Hartree
Conditions 358.000K, 1.00000 atm
Internal Energy -653.447200 Hartree
Enthalpy -653.446066 Hartree
Free Energy -653.522485 Hartree
Cv 60.843 cal/mol-K
Entropy 133.949 cal/mol-K
Dipole Moment 3.5743 Debye
Server class (381199)
CPU time 19522.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -653.713427164  
1 -653.713561443  
2 -653.713409621  
3 -653.713613968  
4 -653.713624487  
5 -653.713626038  
6 -653.713626723  
7 -653.713627260  
8 -653.713627500  
9 -653.713627500  
10 -653.713627500  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.71363 0.05716054405
b 0.32937 0.01098660060
c 0.29809 0.00994321211

Partial Charges

Atom Symbol Charge
1 C -0.016070  
2 C -0.255161  
3 C 0.035723  
4 C -0.365851  
5 H 0.133267  
6 H 0.144316  
7 H 0.139330  
8 C 0.364610  
9 O -0.528047  
10 O -0.440084  
11 C 0.167625  
12 C -0.505048  
13 H 0.140137  
14 H 0.128452  
15 H 0.128403  
16 H 0.134459  
17 H 0.134520  
18 H 0.155043  
19 H 0.156202  
20 O -0.384239  
21 C 0.069341  
22 C 0.036105  
23 O -0.353881  
24 H 0.125113  
25 H 0.128993  
26 H 0.123547  
27 H 0.121848  
28 H 0.141064  
29 H 0.140282  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 18.1159 1.1753
2 A 46.7792 0.1985
3 A 57.6598 3.0323
4 A 71.7165 0.8493
5 A 91.9595 7.5294
6 A 108.4679 2.5577
7 A 143.3949 8.7876
8 A 179.7748 11.8038
9 A 218.3493 4.0907
10 A 224.0457 1.3311
11 A 236.0636 0.2039
12 A 261.0691 0.9831
13 A 306.1862 10.8531
14 A 334.4083 7.1786
15 A 377.1243 3.9815
16 A 399.7713 7.6290
17 A 466.1504 14.2293
18 A 558.9583 17.9099
19 A 590.8153 5.0311
20 A 638.0315 3.2300
21 A 658.5093 3.4616
22 A 734.0210 6.5101
23 A 767.6381 3.5672
24 A 791.9417 4.9941
25 A 816.5329 3.7268
26 A 856.6910 108.2380
27 A 871.6630 19.5504
28 A 900.5748 18.4684
29 A 938.5479 3.5197
30 A 949.7646 8.8582
31 A 954.5208 33.7575
32 A 1013.0970 20.3602
33 A 1024.2100 90.3124
34 A 1040.6216 57.8635
35 A 1044.0119 69.3369
36 A 1081.6435 113.8488
37 A 1120.0669 28.5195
38 A 1132.1449 29.8533
39 A 1147.8926 131.4771
40 A 1149.8238 148.7660
41 A 1174.3349 5.9710
42 A 1191.5261 421.7987
43 A 1211.7197 18.6538
44 A 1232.0595 35.4292
45 A 1243.4256 119.7178
46 A 1266.8653 60.4560
47 A 1296.0644 1.5160
48 A 1320.2202 14.5163
49 A 1329.4775 239.6053
50 A 1374.9586 7.1216
51 A 1383.0310 3.3467
52 A 1394.9663 2.2580
53 A 1404.4571 19.2954
54 A 1411.0470 31.5407
55 A 1420.2841 1.8505
56 A 1456.0417 24.1061
57 A 1474.3249 18.7127
58 A 1476.9844 10.3486
59 A 1478.6601 6.2937
60 A 1482.7152 7.7348
61 A 1485.1558 3.4266
62 A 1510.6055 13.3099
63 A 1512.9419 5.7313
64 A 1519.4630 0.6058
65 A 1731.7882 483.3531
66 A 3018.3993 59.2428
67 A 3025.5670 90.4266
68 A 3035.7295 22.9590
69 A 3038.9195 15.8373
70 A 3048.6115 3.9055
71 A 3055.2548 16.5158
72 A 3056.4114 53.8706
73 A 3076.9805 0.7929
74 A 3089.3147 0.0884
75 A 3094.8193 36.4922
76 A 3095.4072 26.1896
77 A 3101.5972 35.3957
78 A 3109.0968 41.4351
79 A 3111.5243 40.6565
80 A 3112.5707 65.8092
81 A 3115.3527 34.2591
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM."